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Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments

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Abstract

We present ab initio calculations of the polarizability, hyperpolarizability, quadrupole moment, and hexadecapole moment of CO2. Our calculations employ two families of systematically extensible Gaussian basis sets; the largest basis set used in this work, the aug-pc-4 augmented polarization consistent basis set, consists of (9s8p7d4f3g2h) functions on each of the three atoms. We incorporate electron correlation effects using both second-order Møller–Plesset theory and a coupled cluster treatment that includes single and double excitations and a perturbative treatment of triple excitations. We investigate how the electrical properties of CO2 change along the molecule’s symmetric stretch vibrational coordinate, and we compare our calculations to prior theoretical and experimental results where possible.

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Acknowledgements

This work was supported by the U.S. National Science Foundation Division of Chemistry through Grant 1362520.

Funding

This work was supported by the U.S. National Science Foundation Division of Chemistry through Grant 1362520.

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  1. Department of Chemistry, University of Tennessee, Knoxville, TN, 37996, USA

    Randi L. Beil & Robert J. Hinde

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  1. Randi L. Beil
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Beil, R.L., Hinde, R.J. Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments. Theor Chem Acc 140, 120 (2021). https://doi.org/10.1007/s00214-021-02797-y

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